(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H15NO3S2 — CID 163689616

IUPAC(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C1\SC(=S)N(CC2OC2O)C1=O)=C\c1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-10(7-11-5-3-2-4-6-11)8-13-14(18)17(16(21)22-13)9-12-15(19)20-12/h2-8,12,15,19H,9H2,1H3/b10-7+,13-8-
InChIKeyJRVKYLIWAGRIGY-SAJCGKLUSA-N
MW333.43 g/mol
LogP2.55
Rot. Bonds4

About (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 163689616) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID163689616
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C1\SC(=S)N(CC2OC2O)C1=O)=C\c1ccccc1
InChIInChI=1S/C16H15NO3S2/c1-10(7-11-5-3-2-4-6-11)8-13-14(18)17(16(21)22-13)9-12-15(19)20-12/h2-8,12,15,19H,9H2,1H3/b10-7+,13-8-
InChIKeyJRVKYLIWAGRIGY-SAJCGKLUSA-N
XLogP2.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515213
5-(2-methyl-3-phenylprop-2-enylidene)-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5114547
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
N-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355
N-cyclopentyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531647

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 163689616) is (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(/C=C1\SC(=S)N(CC2OC2O)C1=O)=C\c1ccccc1.
What is the InChIKey of (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JRVKYLIWAGRIGY-SAJCGKLUSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-10(7-11-5-3-2-4-6-11)8-13-14(18)17(16(21)22-13)9-12-15(19)20-12/h2-8,12,15,19H,9H2,1H3/b10-7+,13-8-.
What are the key properties of (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 163689616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).